NIST 06301522023D 1 1.00000 -539.49805 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 26 0 0 0 0 0 0 0 0999 V2000 3.3947 3.6865 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 4.9138 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 5.4153 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 5.6511 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 3.0021 2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 3.2515 2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 3.5522 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 4.7464 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 5.2155 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8182 4.0254 1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 6.3427 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 6.5688 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 3.0276 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 5.1297 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 5.7789 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7842 3.6864 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 1.7547 2.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9884 2.0528 3.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 0.9288 3.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 1.0675 3.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 1.4532 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 1.9558 3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 0.0511 3.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6946 0.2803 4.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 3 2 2 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 6 1 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 3 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 6 2 0 0 0 0 10 16 1 0 0 0 0 17 5 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 17 2 0 0 0 0 19 23 1 0 0 0 0 20 19 1 0 0 0 0 20 24 1 0 0 0 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-06-30 > 208-20-8 > B3LYP/6-31G* > 0.1615 debye > -539.498047106 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 72.0550 0.0000 127.9304 0.1187 203.1314 2.4292 229.7826 0.0000 354.5352 2.6899 361.5388 6.4495 400.4837 0.3060 431.5786 0.0000 440.6585 0.0647 455.5926 0.4595 490.4886 0.0741 556.7714 0.0191 574.3516 0.0000 582.4528 0.0196 591.1167 1.2722 662.0460 2.4327 679.0282 0.0001 752.8550 29.6957 770.7606 0.0022 790.6137 39.7996 793.4693 0.4400 803.0402 2.5551 841.8620 0.0000 860.7629 46.2952 898.0493 0.0005 903.8301 3.4475 909.6797 1.2872 957.3363 5.3771 968.6934 0.0001 977.4972 1.0077 1004.7771 1.0854 1006.1409 0.0492 1068.8334 0.4097 1073.8604 4.9985 1136.1142 1.3426 1144.7189 0.0003 1190.9980 0.1210 1201.1159 3.1163 1238.1627 0.0641 1251.4875 4.5829 1281.2381 1.0193 1294.6022 1.6380 1323.4817 0.5896 1369.6238 2.9938 1381.3590 32.7882 1431.0443 0.5943 1467.4824 2.1507 1468.5773 1.9862 1503.6045 0.1566 1525.9409 0.0018 1566.3294 1.2619 1619.3071 33.2834 1652.0887 0.0639 1657.8817 21.3585 1670.9145 10.5604 1721.9065 2.8612 3152.8381 0.7510 3157.2203 0.0552 3172.9787 28.5801 3180.3166 0.2454 3181.9797 0.1987 3187.3839 25.7701 3188.6969 15.9059 3191.5450 55.0529 3206.5162 49.4907 3208.2649 19.2334 > 1.01671 GHz 0.81535 GHz 0.45248 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$